5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene

C23H17F2NOS — CID 176767990

IUPAC5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
SMILESFc1cc(C#Cc2ccc(OCC3CCCC3)cc2)cc(F)c1C#CN=C=S
InChIInChI=1S/C23H17F2NOS/c24-22-13-19(14-23(25)21(22)11-12-26-16-28)6-5-17-7-9-20(10-8-17)27-15-18-3-1-2-4-18/h7-10,13-14,18H,1-4,15H2
InChIKeyANZFYTLGFMUSFJ-UHFFFAOYSA-N
MW393.46 g/mol
LogP5.35
Rot. Bonds3

About 5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene

5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene (PubChem CID 176767990) has the molecular formula C23H17F2NOS and a molecular weight of 393.46 g/mol. Its IUPAC name is 5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene.

Molecular Properties

Compound Name5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
PubChem CID176767990
Molecular FormulaC23H17F2NOS
Molecular Weight393.46 g/mol
Exact Mass393.10
IUPAC Name5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
SMILESFc1cc(C#Cc2ccc(OCC3CCCC3)cc2)cc(F)c1C#CN=C=S
InChIInChI=1S/C23H17F2NOS/c24-22-13-19(14-23(25)21(22)11-12-26-16-28)6-5-17-7-9-20(10-8-17)27-15-18-3-1-2-4-18/h7-10,13-14,18H,1-4,15H2
InChIKeyANZFYTLGFMUSFJ-UHFFFAOYSA-N
XLogP5.35
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.46
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-[2-[4-(cyclopropylmethyl)phenyl]ethynyl]phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176768016
5-[2-(4-ethylphenyl)ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene
CID 176767967
1,3-difluoro-2-(2-isothiocyanatoethynyl)-5-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 168948701
1,3-difluoro-5-(2-isothiocyanatoethynyl)-2-[2-[4-(4-methylphenyl)phenyl]ethynyl]benzene
CID 168948683
1-[(4-ethylcyclohexyl)methoxy]-4-[2-(4-fluorophenyl)ethynyl]benzene
CID 67933653
1,3-difluoro-2-isothiocyanato-5-[2-(4-propoxyphenyl)ethynyl]benzene
CID 101359608
4-[4-(cyclopentylmethoxy)phenyl]benzonitrile
CID 10039177
1-chloro-4-[2-[4-[(4-ethylcyclohexyl)methoxy]phenyl]ethynyl]benzene
CID 67933657
5-[2-[4-(cyclopenten-1-ylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 169279756
5-[2-[4-(4-cyclopentylcyclohexyl)phenyl]ethynyl]-1,3-difluoro-2-isothiocyanatobenzene
CID 146262152
3-[6-(cyclobutylmethoxy)naphthalen-2-yl]prop-2-yn-1-ol
CID 65458406
3-[3-(cyclopentylmethoxy)-5-fluorophenyl]prop-2-yn-1-amine
CID 81326455

Frequently Asked Questions

What is the IUPAC name of 5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?
The IUPAC name of 5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene (CID 176767990) is 5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene.
What is the SMILES notation for 5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?
The canonical SMILES for 5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene is Fc1cc(C#Cc2ccc(OCC3CCCC3)cc2)cc(F)c1C#CN=C=S.
What is the InChIKey of 5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?
The InChIKey is ANZFYTLGFMUSFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2NOS/c24-22-13-19(14-23(25)21(22)11-12-26-16-28)6-5-17-7-9-20(10-8-17)27-15-18-3-1-2-4-18/h7-10,13-14,18H,1-4,15H2.
What are the key properties of 5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene?
5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene has a molecular weight of 393.46 g/mol, XLogP of 5.35, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-(cyclopentylmethoxy)phenyl]ethynyl]-1,3-difluoro-2-(2-isothiocyanatoethynyl)benzene is sourced from PubChem (CID 176767990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).